(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide

C18H17Cl3N4O4 — CID 41093919

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl3N4O4/c1-10(18(27)23-16-8-12(25(28)29)4-6-14(16)20)24(2)9-17(26)22-11-3-5-13(19)15(21)7-11/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)/t10-/m0/s1
InChIKeyGXKNXQJNHQIFBT-JTQLQIEISA-N
MW459.72 g/mol
LogP4.45
Rot. Bonds7

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 41093919) has the molecular formula C18H17Cl3N4O4 and a molecular weight of 459.72 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID41093919
Molecular FormulaC18H17Cl3N4O4
Molecular Weight459.72 g/mol
Exact Mass458.03
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl3N4O4/c1-10(18(27)23-16-8-12(25(28)29)4-6-14(16)20)24(2)9-17(26)22-11-3-5-13(19)15(21)7-11/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)/t10-/m0/s1
InChIKeyGXKNXQJNHQIFBT-JTQLQIEISA-N
XLogP4.45
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
N-(2-cyanophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 55351803
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801808
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787931
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 30926146

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide (CID 41093919) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is GXKNXQJNHQIFBT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17Cl3N4O4/c1-10(18(27)23-16-8-12(25(28)29)4-6-14(16)20)24(2)9-17(26)22-11-3-5-13(19)15(21)7-11/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 459.72 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 41093919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).